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Companeramide B

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID ef68d9f0-d04c-4c7a-99a3-ce0fe39fcf19
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3S,6S,9S,12S,15S,18S,19R,22S,25S,28R,31S)-3-[(2R)-butan-2-yl]-7,12,13,18,23,28,29-heptamethyl-19-pent-4-ynyl-6,9,15,22,25-penta(propan-2-yl)-16-oxa-1,4,7,10,13,20,23,26,29-nonazabicyclo[29.3.0]tetratriacontane-2,5,8,11,14,17,21,24,27,30-decone
SMILES (Canonical) CCC(C)C1C(=O)N2CCCC2C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(C(=O)OC(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)N1)C(C)C)C)C(C)C)C)C)C(C)C)C)CCCC#C)C(C)C)C)C(C)C)C)C
SMILES (Isomeric) CC[C@@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N([C@@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@@H]([C@@H](C(=O)O[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N1)C(C)C)C)C(C)C)C)C)C(C)C)C)CCCC#C)C(C)C)C)C(C)C)C)C
InChI InChI=1S/C55H93N9O11/c1-21-23-24-26-38-35(14)55(74)75-45(33(11)12)54(73)61(18)37(16)47(66)58-41(30(5)6)52(71)63(20)44(32(9)10)49(68)59-42(34(13)22-2)53(72)64-28-25-27-39(64)50(69)60(17)36(15)46(65)57-40(29(3)4)51(70)62(19)43(31(7)8)48(67)56-38/h1,29-45H,22-28H2,2-20H3,(H,56,67)(H,57,65)(H,58,66)(H,59,68)/t34-,35+,36-,37+,38-,39+,40+,41+,42+,43+,44+,45+/m1/s1
InChI Key OTDHIQCIDLYTQU-XWDKVCLESA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C55H93N9O11
Molecular Weight 1056.40 g/mol
Exact Mass 1055.69945482 g/mol
Topological Polar Surface Area (TPSA) 244.00 Ų
XlogP 6.60
Atomic LogP (AlogP) 2.96
H-Bond Acceptor 11
H-Bond Donor 4
Rotatable Bonds 10

Synonyms

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CHEMBL3577055
DTXSID601047374

2D Structure

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2D Structure of Companeramide B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5259 52.59%
Caco-2 - 0.8553 85.53%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Lysosomes 0.6146 61.46%
OATP2B1 inhibitior - 0.8563 85.63%
OATP1B1 inhibitior + 0.8264 82.64%
OATP1B3 inhibitior + 0.9197 91.97%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.7820 78.20%
P-glycoprotein inhibitior + 0.7487 74.87%
P-glycoprotein substrate + 0.8001 80.01%
CYP3A4 substrate + 0.6842 68.42%
CYP2C9 substrate + 0.6027 60.27%
CYP2D6 substrate - 0.8463 84.63%
CYP3A4 inhibition - 0.6888 68.88%
CYP2C9 inhibition - 0.8374 83.74%
CYP2C19 inhibition - 0.8280 82.80%
CYP2D6 inhibition - 0.9031 90.31%
CYP1A2 inhibition - 0.8706 87.06%
CYP2C8 inhibition + 0.5137 51.37%
CYP inhibitory promiscuity - 0.9541 95.41%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.6280 62.80%
Eye corrosion - 0.9873 98.73%
Eye irritation - 0.8997 89.97%
Skin irritation - 0.7864 78.64%
Skin corrosion - 0.9125 91.25%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3663 36.63%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.6750 67.50%
skin sensitisation - 0.8750 87.50%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.4718 47.18%
Acute Oral Toxicity (c) III 0.6757 67.57%
Estrogen receptor binding + 0.8024 80.24%
Androgen receptor binding + 0.7130 71.30%
Thyroid receptor binding + 0.5888 58.88%
Glucocorticoid receptor binding + 0.6860 68.60%
Aromatase binding + 0.6646 66.46%
PPAR gamma + 0.7835 78.35%
Honey bee toxicity - 0.7846 78.46%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.7952 79.52%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2581 P07339 Cathepsin D 99.35% 98.95%
CHEMBL333 P08253 Matrix metalloproteinase-2 99.33% 96.31%
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.22% 97.25%
CHEMBL3837 P07711 Cathepsin L 98.73% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.25% 96.09%
CHEMBL4072 P07858 Cathepsin B 97.23% 93.67%
CHEMBL5103 Q969S8 Histone deacetylase 10 97.17% 90.08%
CHEMBL4588 P22894 Matrix metalloproteinase 8 97.12% 94.66%
CHEMBL1978 P11511 Cytochrome P450 19A1 96.78% 91.76%
CHEMBL321 P14780 Matrix metalloproteinase 9 96.27% 92.12%
CHEMBL1902 P62942 FK506-binding protein 1A 95.77% 97.05%
CHEMBL5203 P33316 dUTP pyrophosphatase 95.09% 99.18%
CHEMBL2996 Q05655 Protein kinase C delta 95.04% 97.79%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 94.10% 82.38%
CHEMBL299 P17252 Protein kinase C alpha 92.57% 98.03%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.32% 90.71%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.92% 96.38%
CHEMBL228 P31645 Serotonin transporter 90.70% 95.51%
CHEMBL332 P03956 Matrix metalloproteinase-1 90.49% 94.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.42% 95.56%
CHEMBL1949 P62937 Cyclophilin A 89.98% 98.57%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.46% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.04% 97.09%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 86.98% 98.33%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 86.86% 93.40%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 86.49% 95.34%
CHEMBL255 P29275 Adenosine A2b receptor 86.39% 98.59%
CHEMBL2189110 Q15910 Histone-lysine N-methyltransferase EZH2 86.36% 97.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.30% 100.00%
CHEMBL3691 Q13822 Autotaxin 85.93% 96.39%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.28% 95.50%
CHEMBL2443 P49862 Kallikrein 7 85.21% 94.00%
CHEMBL217 P14416 Dopamine D2 receptor 84.98% 95.62%
CHEMBL4616 Q92847 Ghrelin receptor 84.88% 92.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.26% 85.14%
CHEMBL1937 Q92769 Histone deacetylase 2 84.04% 94.75%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.96% 93.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 83.21% 97.64%
CHEMBL3310 Q96DB2 Histone deacetylase 11 82.91% 88.56%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 82.75% 95.36%
CHEMBL1871 P10275 Androgen Receptor 82.60% 96.43%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.40% 96.47%
CHEMBL221 P23219 Cyclooxygenase-1 81.59% 90.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.18% 99.23%
CHEMBL325 Q13547 Histone deacetylase 1 80.99% 95.92%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 122177433
LOTUS LTS0151107
wikiData Q104202977